The CP2K project : input section EXTERNAL_POTENTIAL

Section EXTERNAL_POTENTIAL

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%EXTERNAL_POTENTIAL.

Section controlling the presence of an external potential dependent on the atomic positions (X,Y,Z). This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

ATOMS_LIST
ATOMS_LIST {INT} {INT} ..
Specifies the atoms on which the external potential will act
This optional keyword expects a list of integers, and may repeat
FUNCTION
FUNCTION X^2+Y^2+Z^2+LOG(ABS(X+Y))
Specifies the functional form in mathematical notation. Variables must be the atomic coordinates (X,Y,Z).
This required keyword expects a string
PARAMETERS
PARAMETERS a b D
Defines the parameters of the functional form
This required keyword expects a list of words, and may repeat
VALUES
VALUES
Defines the values of parameter of the functional form
This required keyword expects a list of reals, and may repeat. Default unit: [internal_cp2k].
DX
DX
Parameter used for computing the derivative with the Ridders method.
This optional keyword expects a real. Default unit: [bohr], default value: 1.0000000000000001E-01 bohr
ERROR_LIMIT
ERROR_LIMIT
Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.
This optional keyword expects a real. Default value: 9.9999999999999998E-13


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